CAS RN: 86620-70-4
4-(PIPERAZINOMETHYL)BENZOIC ACID, DIHYDROCHLORIDE
- Product code: SSC-195830
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
86620-70-4 / 4-(piperazin-1-ylmethyl)benzoic acid;dihydrochloride
Basic Information
CAS
86620-70-4
Multi CAS
Yes
Molecular Formula
C12H18CL2N2O2
Molecular Weight
293.190000
Exact Mass
292.074533
InChI
InChI=1S/C12H16N2O2.2ClH/c15-12(16)11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;;/h1-4,13H,5-9H2,(H,15,16);2*1H
InChIKey
FTYMSLWMAMSCLG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
76.04
TPSA
52.57
LogP / Solubility
WLOGP
1.63
MLOGP
1.45
XLogP3
1.63
Consensus LogP
1.57
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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